N-(2-dimethoxyphosphorylethynyl)-2-methylpropan-2-amine

C8H16NO3P — CID 130013307

IUPACN-(2-dimethoxyphosphorylethynyl)-2-methylpropan-2-amine
SMILESCOP(=O)(C#CNC(C)(C)C)OC
InChIInChI=1S/C8H16NO3P/c1-8(2,3)9-6-7-13(10,11-4)12-5/h9H,1-5H3
InChIKeyZWQYQKFIBGDTPG-UHFFFAOYSA-N
MW205.19 g/mol
LogP1.78
Rot. Bonds2

About N-(2-dimethoxyphosphorylethynyl)-2-methylpropan-2-amine

N-(2-dimethoxyphosphorylethynyl)-2-methylpropan-2-amine (PubChem CID 130013307) has the molecular formula C8H16NO3P and a molecular weight of 205.19 g/mol. Its IUPAC name is N-(2-dimethoxyphosphorylethynyl)-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-(2-dimethoxyphosphorylethynyl)-2-methylpropan-2-amine
PubChem CID130013307
Molecular FormulaC8H16NO3P
Molecular Weight205.19 g/mol
Exact Mass205.09
IUPAC NameN-(2-dimethoxyphosphorylethynyl)-2-methylpropan-2-amine
SMILESCOP(=O)(C#CNC(C)(C)C)OC
InChIInChI=1S/C8H16NO3P/c1-8(2,3)9-6-7-13(10,11-4)12-5/h9H,1-5H3
InChIKeyZWQYQKFIBGDTPG-UHFFFAOYSA-N
XLogP1.78
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.19
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-dimethoxyphosphorylethynyl)-2-methylpropan-2-amine?
The IUPAC name of N-(2-dimethoxyphosphorylethynyl)-2-methylpropan-2-amine (CID 130013307) is N-(2-dimethoxyphosphorylethynyl)-2-methylpropan-2-amine.
What is the SMILES notation for N-(2-dimethoxyphosphorylethynyl)-2-methylpropan-2-amine?
The canonical SMILES for N-(2-dimethoxyphosphorylethynyl)-2-methylpropan-2-amine is COP(=O)(C#CNC(C)(C)C)OC.
What is the InChIKey of N-(2-dimethoxyphosphorylethynyl)-2-methylpropan-2-amine?
The InChIKey is ZWQYQKFIBGDTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16NO3P/c1-8(2,3)9-6-7-13(10,11-4)12-5/h9H,1-5H3.
What are the key properties of N-(2-dimethoxyphosphorylethynyl)-2-methylpropan-2-amine?
N-(2-dimethoxyphosphorylethynyl)-2-methylpropan-2-amine has a molecular weight of 205.19 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-dimethoxyphosphorylethynyl)-2-methylpropan-2-amine is sourced from PubChem (CID 130013307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).